Task 38584643

Name HIF2A_A16_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND3801_0
Workunit 31548187
Created 17 Dec 2025, 20:01:29 UTC
Sent 17 Dec 2025, 20:01:35 UTC
Report deadline 22 Dec 2025, 20:01:35 UTC
Received 17 Dec 2025, 22:41:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 2 hours 28 min 9 sec
CPU time 2 hours 24 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.08 MB
Peak swap size 5.08 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:04:40 (13148): wrapper (7.9.26016): starting
22:04:40 (13148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
22:04:41 (13148): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:41 (13148): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\10\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\10\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
00:32:02 (13148): C:/Windows/system32/cmd.exe exited; CPU time 8661.687500
00:32:02 (13148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 124785915 bytes.
Dumping objects ->
{3835228} normal block at 0x000001298BC46050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001298BC458E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001298BC46360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001298BC46440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001298BC46130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001298BBAB380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001298A08FFC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835139} normal block at 0x000001298A0847B0, 8 bytes long.
 Data: <   &#138;)   > 00 00 06 8A 29 01 00 00 
{3834538} normal block at 0x000001298A090090, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001298A0854D0, 8 bytes long.
 Data: <`&#140; &#138;)   > 60 8C 07 8A 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001298A090B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001298A074CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001298A092140, 16 bytes long.
 Data: <H-	&#138;)           > 48 2D 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001298A092000, 16 bytes long.
 Data: < -	&#138;)           > 20 2D 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001298A08AC80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001298A092910, 16 bytes long.
 Data: <&#248;,	&#138;)           > F8 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001298A092050, 16 bytes long.
 Data: <&#208;,	&#138;)           > D0 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001298A091BA0, 16 bytes long.
 Data: <&#168;,	&#138;)           > A8 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001298A091D80, 16 bytes long.
 Data: < ,	&#138;)           > 80 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001298A08C640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001298A091D30, 16 bytes long.
 Data: < L &#138;)           > 88 4C 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001298A08A920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001298A0928C0, 16 bytes long.
 Data: <`L &#138;)           > 60 4C 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001298A0920A0, 16 bytes long.
 Data: <8L &#138;)           > 38 4C 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001298A091C40, 16 bytes long.
 Data: < L &#138;)           > 10 4C 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001298A091CE0, 16 bytes long.
 Data: <&#232;K &#138;)           > E8 4B 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001298A092780, 16 bytes long.
 Data: <&#192;K &#138;)           > C0 4B 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001298A092410, 16 bytes long.
 Data: < K &#138;)           > 98 4B 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001298A08B2E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001298A091B50, 16 bytes long.
 Data: <pK &#138;)           > 70 4B 07 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001298A074B70, 320 bytes long.
 Data: <P 	&#138;)   &#224;&#178; &#138;)   > 50 1B 09 8A 29 01 00 00 E0 B2 08 8A 29 01 00 00 
{272} normal block at 0x000001298A092370, 16 bytes long.
 Data: <`,	&#138;)           > 60 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001298A091EC0, 16 bytes long.
 Data: <8,	&#138;)           > 38 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001298A08B280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001298A091FB0, 16 bytes long.
 Data: < ,	&#138;)           > 10 2C 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001298A08A7A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001298A0923C0, 16 bytes long.
 Data: <X+	&#138;)           > 58 2B 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001298A0922D0, 16 bytes long.
 Data: <0+	&#138;)           > 30 2B 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001298A091BF0, 16 bytes long.
 Data: < +	&#138;)           > 08 2B 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001298A0924B0, 16 bytes long.
 Data: <&#224;*	&#138;)           > E0 2A 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001298A091AB0, 16 bytes long.
 Data: <&#184;*	&#138;)           > B8 2A 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001298A0925F0, 16 bytes long.
 Data: < *	&#138;)           > 90 2A 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001298A091C90, 16 bytes long.
 Data: <&#176;&#198; &#138;)           > B0 C6 08 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001298A08C6B0, 40 bytes long.
 Data: <  	&#138;)    &#179;&#186;&#139;)   > 90 1C 09 8A 29 01 00 00 80 B3 BA 8B 29 01 00 00 
{258} normal block at 0x000001298A092280, 16 bytes long.
 Data: <p*	&#138;)           > 70 2A 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001298A092870, 16 bytes long.
 Data: <H*	&#138;)           > 48 2A 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001298A08B220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001298A0929B0, 16 bytes long.
 Data: < *	&#138;)           > 20 2A 09 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001298A092A20, 992 bytes long.
 Data: <&#176;)	&#138;)    &#178; &#138;)   > B0 29 09 8A 29 01 00 00 20 B2 08 8A 29 01 00 00 
{90} normal block at 0x000001298A08B0A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001298A084760, 16 bytes long.
 Data: <0&#202; &#138;)           > 30 CA 08 8A 29 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001298A08CA30, 40 bytes long.
 Data: <`G &#138;)   &#160;&#176; &#138;)   > 60 47 08 8A 29 01 00 00 A0 B0 08 8A 29 01 00 00 
{67} normal block at 0x000001298A084EE0, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001298A084A30, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001298A084710, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001298A084E90, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001298A085340, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001298A0852F0, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001298A0853E0, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001298A085160, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001298A0850C0, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001298A0849E0, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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